5-chloro-N-[2-(1H-indol-3-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 218324
• Molecular Formular: C19H15ClN2O2
• Molecular Mass: 338.7876
• Monoisotopic Mass: 338.08220541
• SMILES: c1(oc2c(c1)cc(cc2)Cl)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Clc1ccc2c(c1)cc(o2)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H15ClN2O2/c20-14-5-6-17-13(9-14)10-18(24-17)19(23)21-8-7-12-11-22-16-4-2-1-3-15(12)16/h1-6,9-11,22H,7-8H2,(H,21,23)
• InChIKey: UZLKFGQNSASHGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[2-(1H-indol-3-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-chloro-N-[2-(1H-indol-3-yl)ethyl]-1-benzofuran-2-carboxamide

Database IDs

• PubChem SID: 164274234
• PubChem CID: 16408295

CALCULATED PROPERTIES

• Acid pKa: 14.477944
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.8426278
• LogD (pH = 7.4): 3.8426278
• Log P: 3.8426278
• Molar Refractivity: 94.0106 cm^3
• Polarizability: 37.899906 Å^3
• Polar Surface Area: 58.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds